BioLiP

PDB

BioLiP

PDB CCD ID:

12K

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O2

InChI:

InChI=1S/C8H15NO2/c1-8(9-7(10)11)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,10,11)

InChIKey:

SZIUEGFGVMDZLJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(CCCCC1)NC(=O)O
CACTVS 3.370	CC1(CCCCC1)NC(O)=O
ACDLabs 12.01	O=C(O)NC1(CCCCC1)C

Name:

(1-methylcyclohexyl)carbamic acid

ZINC:

ZINC000082227638

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).